data_General _audit_creation_date 2010-10-15 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'ENTER NAME' _publ_contact_author_email 'ENTER EMAIL ADDRESS' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, R. Spagna (2005) SIR2004 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_Namioka-1_________________ #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C19 H17 F3 O4' _chemical_formula_moiety 'C19 H17 F3 O4' _chemical_formula_weight 366.34 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,-Y,-Z' #------------------------------------------------------------------------------ _cell_length_a 7.646(3) _cell_length_b 8.643(3) _cell_length_c 14.822(3) _cell_angle_alpha 78.542(11) _cell_angle_beta 86.513(15) _cell_angle_gamma 63.789(8) _cell_volume 860.8(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 1951 _cell_measurement_theta_min 3.48 _cell_measurement_theta_max 27.38 _cell_measurement_temperature 173 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour colorless _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.413 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 380.00 _exptl_absorpt_coefficient_mu 0.119 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.744 _exptl_absorpt_correction_T_max 0.988 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 173 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 8462 _diffrn_reflns_av_R_equivalents 0.0358 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3922 _reflns_number_gt 2251 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0466 _refine_ls_wR_factor_ref 0.0994 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 3922 _refine_ls_number_parameters 238 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.190 _refine_diff_density_min -0.230 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'O' 'O' 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'F' 'F' 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group F(1) F 0.2780(2) 0.24682(17) -0.01000(7) 0.0683(4) Uani 1.0 2 d . . . F(2) F 0.48088(18) 0.35573(15) -0.01932(6) 0.0561(4) Uani 1.0 2 d . . . F(3) F 0.17538(18) 0.52547(16) -0.03932(7) 0.0650(4) Uani 1.0 2 d . . . O(1) O 0.34442(18) 0.37569(15) 0.26179(7) 0.0371(4) Uani 1.0 2 d . . . O(2) O 0.37448(19) 0.10742(17) 0.32616(7) 0.0426(4) Uani 1.0 2 d . . . O(3) O 0.18915(19) 0.49815(17) 0.66777(7) 0.0446(4) Uani 1.0 2 d . . . O(4) O 0.19647(19) 0.70850(16) 0.52090(7) 0.0424(4) Uani 1.0 2 d . . . C(1) C 0.3063(4) 0.3765(3) 0.01233(12) 0.0467(6) Uani 1.0 2 d . . . C(2) C 0.2782(3) 0.3871(3) 0.11067(10) 0.0401(5) Uani 1.0 2 d . . . C(3) C 0.4131(3) 0.3161(3) 0.17872(10) 0.0337(5) Uani 1.0 2 d . . . C(4) C 0.6231(3) 0.2013(3) 0.17913(10) 0.0334(5) Uani 1.0 2 d . . . C(5) C 0.7007(3) 0.0711(3) 0.12606(11) 0.0402(5) Uani 1.0 2 d . . . C(6) C 0.8997(3) -0.0289(3) 0.12456(12) 0.0440(5) Uani 1.0 2 d . . . C(7) C 1.0283(3) -0.0045(3) 0.17592(12) 0.0429(5) Uani 1.0 2 d . . . C(8) C 0.9490(3) 0.1218(3) 0.23073(11) 0.0432(5) Uani 1.0 2 d . . . C(9) C 0.7504(3) 0.2223(3) 0.23303(10) 0.0382(5) Uani 1.0 2 d . . . C(10) C 1.2451(3) -0.1123(3) 0.17318(14) 0.0609(6) Uani 1.0 2 d . . . C(11) C 0.3450(3) 0.2508(3) 0.33574(10) 0.0325(4) Uani 1.0 2 d . . . C(12) C 0.3025(3) 0.3186(3) 0.42225(10) 0.0302(4) Uani 1.0 2 d . . . C(13) C 0.2944(3) 0.2069(3) 0.50177(10) 0.0339(5) Uani 1.0 2 d . . . C(14) C 0.2570(3) 0.2635(3) 0.58490(10) 0.0353(5) Uani 1.0 2 d . . . C(15) C 0.2259(3) 0.4303(3) 0.58925(10) 0.0323(5) Uani 1.0 2 d . . . C(16) C 0.2321(3) 0.5449(3) 0.50940(10) 0.0307(4) Uani 1.0 2 d . . . C(17) C 0.2722(3) 0.4879(3) 0.42647(10) 0.0305(4) Uani 1.0 2 d . . . C(18) C 0.1879(4) 0.3839(3) 0.75124(11) 0.0530(6) Uani 1.0 2 d . . . C(19) C 0.1943(4) 0.8294(3) 0.44003(13) 0.0502(6) Uani 1.0 2 d . . . H(2) H 0.1480 0.4526 0.1276 0.0481 Uiso 1.0 2 calc R . . H(5) H 0.6160 0.0510 0.0906 0.0482 Uiso 1.0 2 calc R . . H(6) H 0.9499 -0.1164 0.0876 0.0528 Uiso 1.0 2 calc R . . H(8) H 1.0336 0.1394 0.2676 0.0518 Uiso 1.0 2 calc R . . H(9) H 0.7003 0.3067 0.2718 0.0458 Uiso 1.0 2 calc R . . H(10A) H 1.2901 -0.0840 0.1116 0.0913 Uiso 1.0 2 calc R . . H(10B) H 1.2760 -0.2375 0.1876 0.0913 Uiso 1.0 2 calc R . . H(10C) H 1.3106 -0.0858 0.2186 0.0913 Uiso 1.0 2 calc R . . H(13) H 0.3145 0.0913 0.4992 0.0406 Uiso 1.0 2 calc R . . H(14) H 0.2528 0.1860 0.6394 0.0423 Uiso 1.0 2 calc R . . H(17) H 0.2791 0.5645 0.3722 0.0366 Uiso 1.0 2 calc R . . H(18A) H 0.1712 0.4434 0.8032 0.0796 Uiso 1.0 2 calc R . . H(18B) H 0.3117 0.2771 0.7595 0.0796 Uiso 1.0 2 calc R . . H(18C) H 0.0800 0.3526 0.7485 0.0796 Uiso 1.0 2 calc R . . H(19A) H 0.1558 0.9451 0.4554 0.0753 Uiso 1.0 2 calc R . . H(19B) H 0.1010 0.8382 0.3945 0.0753 Uiso 1.0 2 calc R . . H(19C) H 0.3248 0.7882 0.4144 0.0753 Uiso 1.0 2 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 F(1) 0.1014(11) 0.0849(10) 0.0451(7) -0.0576(9) 0.0040(7) -0.0301(6) F(2) 0.0617(9) 0.0724(9) 0.0354(6) -0.0288(8) 0.0124(6) -0.0182(5) F(3) 0.0694(10) 0.0737(9) 0.0342(6) -0.0164(8) -0.0083(6) -0.0051(6) O(1) 0.0488(9) 0.0350(8) 0.0257(6) -0.0143(7) 0.0029(5) -0.0124(5) O(2) 0.0544(10) 0.0395(9) 0.0408(7) -0.0230(7) 0.0081(6) -0.0192(6) O(3) 0.0618(10) 0.0535(9) 0.0267(7) -0.0301(8) 0.0063(6) -0.0153(6) O(4) 0.0576(10) 0.0412(8) 0.0390(7) -0.0277(7) 0.0078(6) -0.0180(6) C(1) 0.0547(15) 0.0546(14) 0.0348(11) -0.0243(12) 0.0005(10) -0.0165(10) C(2) 0.0419(13) 0.0499(13) 0.0294(9) -0.0182(11) 0.0033(8) -0.0149(8) C(3) 0.0448(13) 0.0345(11) 0.0264(9) -0.0187(10) 0.0063(8) -0.0145(7) C(4) 0.0413(12) 0.0355(11) 0.0263(9) -0.0182(10) 0.0041(8) -0.0101(7) C(5) 0.0454(14) 0.0425(12) 0.0381(10) -0.0203(11) 0.0018(8) -0.0175(8) C(6) 0.0506(14) 0.0433(13) 0.0401(11) -0.0189(11) 0.0088(9) -0.0185(9) C(7) 0.0435(13) 0.0451(12) 0.0386(10) -0.0192(11) 0.0076(9) -0.0072(9) C(8) 0.0459(14) 0.0513(13) 0.0382(10) -0.0257(12) -0.0025(9) -0.0100(9) C(9) 0.0466(14) 0.0405(12) 0.0317(9) -0.0201(11) 0.0025(8) -0.0141(8) C(10) 0.0462(15) 0.0657(16) 0.0639(14) -0.0171(13) 0.0070(11) -0.0173(11) C(11) 0.0318(11) 0.0337(11) 0.0336(10) -0.0141(9) 0.0005(7) -0.0105(8) C(12) 0.0274(11) 0.0339(11) 0.0306(9) -0.0120(9) 0.0003(7) -0.0124(7) C(13) 0.0349(11) 0.0295(11) 0.0377(10) -0.0140(9) 0.0038(8) -0.0091(8) C(14) 0.0367(12) 0.0394(12) 0.0289(9) -0.0164(10) 0.0040(8) -0.0062(8) C(15) 0.0319(11) 0.0421(12) 0.0260(9) -0.0161(10) 0.0017(7) -0.0135(8) C(16) 0.0311(11) 0.0333(11) 0.0325(9) -0.0160(9) 0.0028(7) -0.0124(8) C(17) 0.0338(11) 0.0346(11) 0.0250(9) -0.0162(9) 0.0020(7) -0.0072(7) C(18) 0.0636(15) 0.0699(16) 0.0271(10) -0.0304(13) 0.0086(9) -0.0121(10) C(19) 0.0668(16) 0.0373(12) 0.0560(12) -0.0302(12) 0.0142(10) -0.0157(9) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 F(1) C(1) 1.335(4) yes . . F(2) C(1) 1.334(3) yes . . F(3) C(1) 1.345(2) yes . . O(1) C(3) 1.411(2) yes . . O(1) C(11) 1.376(2) yes . . O(2) C(11) 1.194(3) yes . . O(3) C(15) 1.365(3) yes . . O(3) C(18) 1.424(3) yes . . O(4) C(16) 1.361(3) yes . . O(4) C(19) 1.421(3) yes . . C(1) C(2) 1.475(3) yes . . C(2) C(3) 1.334(3) yes . . C(3) C(4) 1.468(3) yes . . C(4) C(5) 1.394(3) yes . . C(4) C(9) 1.388(4) yes . . C(5) C(6) 1.380(3) yes . . C(6) C(7) 1.388(4) yes . . C(7) C(8) 1.388(3) yes . . C(7) C(10) 1.504(3) yes . . C(8) C(9) 1.379(3) yes . . C(11) C(12) 1.474(3) yes . . C(12) C(13) 1.384(3) yes . . C(12) C(17) 1.391(3) yes . . C(13) C(14) 1.383(3) yes . . C(14) C(15) 1.368(3) yes . . C(15) C(16) 1.397(3) yes . . C(16) C(17) 1.382(3) yes . . C(2) H(2) 0.950 no . . C(5) H(5) 0.950 no . . C(6) H(6) 0.950 no . . C(8) H(8) 0.950 no . . C(9) H(9) 0.950 no . . C(10) H(10A) 0.980 no . . C(10) H(10B) 0.980 no . . C(10) H(10C) 0.980 no . . C(13) H(13) 0.950 no . . C(14) H(14) 0.950 no . . C(17) H(17) 0.950 no . . C(18) H(18A) 0.980 no . . C(18) H(18B) 0.980 no . . C(18) H(18C) 0.980 no . . C(19) H(19A) 0.980 no . . C(19) H(19B) 0.980 no . . C(19) H(19C) 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C(3) O(1) C(11) 116.18(14) yes . . . C(15) O(3) C(18) 116.86(17) yes . . . C(16) O(4) C(19) 116.40(14) yes . . . F(1) C(1) F(2) 105.64(16) yes . . . F(1) C(1) F(3) 105.67(19) yes . . . F(1) C(1) C(2) 113.55(19) yes . . . F(2) C(1) F(3) 106.04(17) yes . . . F(2) C(1) C(2) 115.6(2) yes . . . F(3) C(1) C(2) 109.60(15) yes . . . C(1) C(2) C(3) 128.01(17) yes . . . O(1) C(3) C(2) 113.80(14) yes . . . O(1) C(3) C(4) 114.95(15) yes . . . C(2) C(3) C(4) 130.94(15) yes . . . C(3) C(4) C(5) 122.0(2) yes . . . C(3) C(4) C(9) 119.74(17) yes . . . C(5) C(4) C(9) 118.24(16) yes . . . C(4) C(5) C(6) 120.5(3) yes . . . C(5) C(6) C(7) 121.46(19) yes . . . C(6) C(7) C(8) 117.49(18) yes . . . C(6) C(7) C(10) 121.28(19) yes . . . C(8) C(7) C(10) 121.2(3) yes . . . C(7) C(8) C(9) 121.6(3) yes . . . C(4) C(9) C(8) 120.58(18) yes . . . O(1) C(11) O(2) 121.10(15) yes . . . O(1) C(11) C(12) 112.02(17) yes . . . O(2) C(11) C(12) 126.88(16) yes . . . C(11) C(12) C(13) 117.84(18) yes . . . C(11) C(12) C(17) 122.55(15) yes . . . C(13) C(12) C(17) 119.62(16) yes . . . C(12) C(13) C(14) 120.08(19) yes . . . C(13) C(14) C(15) 120.48(16) yes . . . O(3) C(15) C(14) 124.93(15) yes . . . O(3) C(15) C(16) 115.01(18) yes . . . C(14) C(15) C(16) 120.05(16) yes . . . O(4) C(16) C(15) 115.45(15) yes . . . O(4) C(16) C(17) 124.97(15) yes . . . C(15) C(16) C(17) 119.58(19) yes . . . C(12) C(17) C(16) 120.17(16) yes . . . C(1) C(2) H(2) 115.992 no . . . C(3) C(2) H(2) 115.998 no . . . C(4) C(5) H(5) 119.735 no . . . C(6) C(5) H(5) 119.728 no . . . C(5) C(6) H(6) 119.268 no . . . C(7) C(6) H(6) 119.269 no . . . C(7) C(8) H(8) 119.198 no . . . C(9) C(8) H(8) 119.195 no . . . C(4) C(9) H(9) 119.706 no . . . C(8) C(9) H(9) 119.709 no . . . C(7) C(10) H(10A) 109.474 no . . . C(7) C(10) H(10B) 109.476 no . . . C(7) C(10) H(10C) 109.469 no . . . H(10A) C(10) H(10B) 109.470 no . . . H(10A) C(10) H(10C) 109.467 no . . . H(10B) C(10) H(10C) 109.470 no . . . C(12) C(13) H(13) 119.961 no . . . C(14) C(13) H(13) 119.955 no . . . C(13) C(14) H(14) 119.757 no . . . C(15) C(14) H(14) 119.762 no . . . C(12) C(17) H(17) 119.913 no . . . C(16) C(17) H(17) 119.913 no . . . O(3) C(18) H(18A) 109.469 no . . . O(3) C(18) H(18B) 109.470 no . . . O(3) C(18) H(18C) 109.473 no . . . H(18A) C(18) H(18B) 109.467 no . . . H(18A) C(18) H(18C) 109.472 no . . . H(18B) C(18) H(18C) 109.475 no . . . O(4) C(19) H(19A) 109.468 no . . . O(4) C(19) H(19B) 109.470 no . . . O(4) C(19) H(19C) 109.471 no . . . H(19A) C(19) H(19B) 109.470 no . . . H(19A) C(19) H(19C) 109.475 no . . . H(19B) C(19) H(19C) 109.473 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C(3) O(1) C(11) O(2) -10.6(3) no . . . . C(3) O(1) C(11) C(12) 170.48(14) no . . . . C(11) O(1) C(3) C(2) 116.51(17) no . . . . C(11) O(1) C(3) C(4) -69.2(3) no . . . . C(18) O(3) C(15) C(14) 1.5(3) no . . . . C(18) O(3) C(15) C(16) -178.02(15) no . . . . C(19) O(4) C(16) C(15) -177.59(15) no . . . . C(19) O(4) C(16) C(17) 2.3(3) no . . . . F(1) C(1) C(2) C(3) 94.5(3) no . . . . F(2) C(1) C(2) C(3) -27.9(4) no . . . . F(3) C(1) C(2) C(3) -147.6(3) no . . . . C(1) C(2) C(3) O(1) 169.6(3) no . . . . C(1) C(2) C(3) C(4) -3.6(5) no . . . . O(1) C(3) C(4) C(5) 150.05(15) no . . . . O(1) C(3) C(4) C(9) -30.5(3) no . . . . C(2) C(3) C(4) C(5) -36.9(4) no . . . . C(2) C(3) C(4) C(9) 142.5(3) no . . . . C(3) C(4) C(5) C(6) 176.80(15) no . . . . C(3) C(4) C(9) C(8) -176.65(15) no . . . . C(5) C(4) C(9) C(8) 2.8(3) no . . . . C(9) C(4) C(5) C(6) -2.6(3) no . . . . C(4) C(5) C(6) C(7) 0.5(3) no . . . . C(5) C(6) C(7) C(8) 1.5(3) no . . . . C(5) C(6) C(7) C(10) -179.25(16) no . . . . C(6) C(7) C(8) C(9) -1.3(3) no . . . . C(10) C(7) C(8) C(9) 179.41(17) no . . . . C(7) C(8) C(9) C(4) -0.8(3) no . . . . O(1) C(11) C(12) C(13) 178.58(14) no . . . . O(1) C(11) C(12) C(17) -1.9(3) no . . . . O(2) C(11) C(12) C(13) -0.2(3) no . . . . O(2) C(11) C(12) C(17) 179.30(17) no . . . . C(11) C(12) C(13) C(14) 179.31(15) no . . . . C(11) C(12) C(17) C(16) 179.78(15) no . . . . C(13) C(12) C(17) C(16) -0.7(3) no . . . . C(17) C(12) C(13) C(14) -0.2(3) no . . . . C(12) C(13) C(14) C(15) 0.6(3) no . . . . C(13) C(14) C(15) O(3) -179.59(16) no . . . . C(13) C(14) C(15) C(16) -0.1(3) no . . . . O(3) C(15) C(16) O(4) -1.4(3) no . . . . O(3) C(15) C(16) C(17) 178.71(14) no . . . . C(14) C(15) C(16) O(4) 179.09(16) no . . . . C(14) C(15) C(16) C(17) -0.8(3) no . . . . O(4) C(16) C(17) C(12) -178.68(15) no . . . . C(15) C(16) C(17) C(12) 1.2(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 F(1) C(3) 3.289(3) no . . F(1) C(5) 3.473(3) no . . F(2) C(3) 2.9283(19) no . . F(2) C(4) 3.0271(18) no . . F(2) C(5) 2.8641(19) no . . F(3) C(3) 3.537(2) no . . O(1) C(9) 2.829(3) no . . O(1) C(17) 2.740(2) no . . O(2) C(2) 3.498(2) no . . O(2) C(3) 2.635(3) no . . O(2) C(4) 3.029(3) no . . O(2) C(9) 3.556(3) no . . O(2) C(13) 2.850(2) no . . O(3) O(4) 2.5593(17) no . . O(4) C(14) 3.597(3) no . . C(1) C(4) 3.205(3) no . . C(1) C(5) 3.275(3) no . . C(2) C(5) 3.162(3) no . . C(2) C(11) 3.300(3) no . . C(4) C(7) 2.813(3) no . . C(4) C(11) 3.014(3) no . . C(5) C(8) 2.750(4) no . . C(6) C(9) 2.752(3) no . . C(9) C(11) 3.299(3) no . . C(12) C(15) 2.771(3) no . . C(13) C(16) 2.769(3) no . . C(14) C(17) 2.765(3) no . . C(14) C(18) 2.796(3) no . . C(17) C(19) 2.789(3) no . . F(1) F(3) 3.2648(19) no . 2_565 F(1) C(5) 3.462(3) no . 2_655 F(1) C(6) 3.477(4) no . 2_655 F(1) C(18) 3.509(2) no . 1_554 F(2) F(2) 2.804(3) no . 2_665 F(2) F(3) 3.425(3) no . 2_665 F(2) C(1) 3.385(4) no . 2_665 F(2) C(2) 3.504(3) no . 2_665 F(2) C(10) 3.383(3) no . 2_755 F(3) F(1) 3.2648(19) no . 2_565 F(3) F(2) 3.425(3) no . 2_665 F(3) F(3) 3.034(3) no . 2_565 F(3) C(1) 3.411(3) no . 2_565 F(3) C(2) 3.396(3) no . 2_565 F(3) C(8) 3.547(2) no . 2_665 F(3) C(9) 3.424(3) no . 2_665 F(3) C(18) 3.537(3) no . 1_554 O(2) C(8) 3.568(3) no . 1_455 O(2) C(13) 3.5003(19) no . 2_656 O(2) C(14) 3.2785(19) no . 2_656 O(2) C(19) 3.398(3) no . 1_545 O(3) C(8) 3.588(3) no . 2_666 O(3) C(9) 3.270(3) no . 2_666 O(3) C(12) 3.596(3) no . 2_566 O(4) C(13) 3.516(3) no . 2_566 C(1) F(2) 3.385(4) no . 2_665 C(1) F(3) 3.411(3) no . 2_565 C(2) F(2) 3.504(3) no . 2_665 C(2) F(3) 3.396(3) no . 2_565 C(5) F(1) 3.462(3) no . 2_655 C(6) F(1) 3.477(4) no . 2_655 C(6) C(18) 3.560(4) no . 2_656 C(8) F(3) 3.547(2) no . 2_665 C(8) O(2) 3.568(3) no . 1_655 C(8) O(3) 3.588(3) no . 2_666 C(8) C(19) 3.597(3) no . 1_645 C(9) F(3) 3.424(3) no . 2_665 C(9) O(3) 3.270(3) no . 2_666 C(10) F(2) 3.383(3) no . 2_755 C(12) O(3) 3.596(3) no . 2_566 C(13) O(2) 3.5003(19) no . 2_656 C(13) O(4) 3.516(3) no . 2_566 C(13) C(13) 3.578(3) no . 2_656 C(14) O(2) 3.2785(19) no . 2_656 C(14) C(16) 3.595(3) no . 2_566 C(15) C(17) 3.566(3) no . 2_566 C(16) C(14) 3.595(3) no . 2_566 C(17) C(15) 3.566(3) no . 2_566 C(18) F(1) 3.509(2) no . 1_556 C(18) F(3) 3.537(3) no . 1_556 C(18) C(6) 3.560(4) no . 2_656 C(19) O(2) 3.398(3) no . 1_565 C(19) C(8) 3.597(3) no . 1_465 F(1) H(2) 2.8186 no . . F(1) H(5) 2.7148 no . . F(2) H(2) 3.1762 no . . F(2) H(5) 2.5990 no . . F(3) H(2) 2.4488 no . . O(1) H(2) 2.3682 no . . O(1) H(9) 2.5223 no . . O(1) H(17) 2.4149 no . . O(2) H(9) 3.5797 no . . O(2) H(13) 2.5656 no . . O(3) H(14) 2.6376 no . . O(4) H(17) 2.6518 no . . C(1) H(5) 2.8322 no . . C(2) H(5) 2.9697 no . . C(3) H(5) 2.6766 no . . C(3) H(9) 2.6265 no . . C(4) H(2) 3.3470 no . . C(4) H(6) 3.2606 no . . C(4) H(8) 3.2548 no . . C(5) H(9) 3.2488 no . . C(6) H(8) 3.2342 no . . C(6) H(10A) 2.8079 no . . C(6) H(10B) 2.7341 no . . C(6) H(10C) 3.3090 no . . C(7) H(5) 3.2667 no . . C(7) H(9) 3.2665 no . . C(8) H(6) 3.2345 no . . C(8) H(10A) 3.1106 no . . C(8) H(10B) 3.1681 no . . C(8) H(10C) 2.5653 no . . C(9) H(5) 3.2484 no . . C(10) H(6) 2.6727 no . . C(10) H(8) 2.6704 no . . C(11) H(2) 3.3067 no . . C(11) H(9) 3.0285 no . . C(11) H(13) 2.5917 no . . C(11) H(17) 2.6900 no . . C(12) H(14) 3.2534 no . . C(13) H(17) 3.2562 no . . C(14) H(18B) 2.6796 no . . C(14) H(18C) 2.7798 no . . C(15) H(13) 3.2429 no . . C(15) H(17) 3.2611 no . . C(15) H(18A) 3.1909 no . . C(15) H(18B) 2.5802 no . . C(15) H(18C) 2.6419 no . . C(16) H(14) 3.2537 no . . C(16) H(19A) 3.1807 no . . C(16) H(19B) 2.5644 no . . C(16) H(19C) 2.6319 no . . C(17) H(13) 3.2574 no . . C(17) H(19B) 2.6664 no . . C(17) H(19C) 2.7682 no . . C(18) H(14) 2.4894 no . . C(19) H(17) 2.4893 no . . H(5) H(6) 2.3154 no . . H(6) H(10A) 2.7872 no . . H(6) H(10B) 2.6531 no . . H(6) H(10C) 3.5985 no . . H(8) H(9) 2.3129 no . . H(8) H(10A) 3.2860 no . . H(8) H(10B) 3.3738 no . . H(8) H(10C) 2.3521 no . . H(9) H(17) 3.4563 no . . H(13) H(14) 2.3288 no . . H(14) H(18A) 3.4593 no . . H(14) H(18B) 2.2267 no . . H(14) H(18C) 2.3282 no . . H(17) H(19A) 3.4581 no . . H(17) H(19B) 2.2295 no . . H(17) H(19C) 2.3146 no . . F(1) H(2) 3.4370 no . 2_565 F(1) H(5) 2.8235 no . 2_655 F(1) H(6) 2.8495 no . 2_655 F(1) H(10A) 3.0277 no . 1_455 F(1) H(10A) 3.3589 no . 2_755 F(1) H(18A) 2.8986 no . 1_554 F(1) H(18B) 3.3774 no . 1_554 F(2) H(10A) 2.7934 no . 2_755 F(2) H(10B) 3.0810 no . 2_755 F(2) H(18A) 3.3889 no . 1_554 F(3) H(2) 2.7827 no . 2_565 F(3) H(18A) 2.5771 no . 1_554 O(1) H(10B) 3.1183 no . 1_465 O(1) H(18C) 3.0422 no . 2_566 O(2) H(8) 2.6771 no . 1_455 O(2) H(10C) 2.7277 no . 1_455 O(2) H(13) 3.2674 no . 2_656 O(2) H(14) 2.8444 no . 2_656 O(2) H(18B) 3.5600 no . 2_656 O(2) H(19A) 3.0079 no . 1_545 O(2) H(19C) 2.9827 no . 1_545 O(3) H(8) 3.1487 no . 2_666 O(3) H(9) 2.5125 no . 2_666 O(4) H(9) 3.1815 no . 2_666 O(4) H(13) 3.5087 no . 2_566 O(4) H(19A) 3.0856 no . 2_576 C(1) H(18A) 3.1877 no . 1_554 C(2) H(18A) 3.3681 no . 2_566 C(2) H(18C) 3.5560 no . 2_566 C(3) H(10B) 3.5514 no . 1_465 C(5) H(10A) 3.4989 no . 2_755 C(5) H(18B) 3.1855 no . 2_656 C(5) H(18C) 3.4536 no . 2_656 C(6) H(6) 3.4717 no . 2_755 C(6) H(18B) 3.3805 no . 2_656 C(6) H(18C) 2.9919 no . 2_656 C(7) H(18C) 3.4264 no . 2_656 C(7) H(19B) 3.2340 no . 1_645 C(8) H(18A) 3.3875 no . 2_666 C(8) H(19A) 3.5222 no . 1_645 C(8) H(19B) 2.9523 no . 1_645 C(9) H(18A) 3.1418 no . 2_666 C(10) H(17) 3.5708 no . 1_645 C(10) H(18B) 3.1763 no . 2_756 C(10) H(19B) 3.4033 no . 1_645 C(10) H(19C) 3.5321 no . 1_645 C(11) H(8) 3.2130 no . 1_455 C(11) H(13) 3.5500 no . 2_656 C(11) H(18C) 3.5807 no . 2_566 C(12) H(13) 3.4769 no . 2_656 C(12) H(19C) 3.5301 no . 2_666 C(13) H(13) 2.9640 no . 2_656 C(13) H(19A) 3.0889 no . 1_545 C(13) H(19B) 3.4477 no . 2_566 C(13) H(19C) 3.2543 no . 2_666 C(14) H(19B) 3.2050 no . 2_566 C(14) H(19C) 3.0268 no . 2_666 C(15) H(9) 3.5858 no . 2_666 C(15) H(19C) 3.1073 no . 2_666 C(16) H(19C) 3.4059 no . 2_666 C(17) H(18C) 3.4683 no . 2_566 C(17) H(19C) 3.5921 no . 2_666 C(18) H(2) 3.0099 no . 2_566 C(18) H(6) 3.4371 no . 2_656 C(18) H(9) 3.1014 no . 2_666 C(18) H(10C) 3.5445 no . 2_756 C(19) H(8) 3.1586 no . 1_465 C(19) H(10C) 3.3712 no . 1_465 C(19) H(13) 3.0760 no . 1_565 C(19) H(19A) 3.0751 no . 2_576 H(2) F(1) 3.4370 no . 2_565 H(2) F(3) 2.7827 no . 2_565 H(2) C(18) 3.0099 no . 2_566 H(2) H(6) 3.2814 no . 1_465 H(2) H(8) 3.4694 no . 1_455 H(2) H(10B) 3.5055 no . 1_465 H(2) H(18A) 2.4371 no . 2_566 H(2) H(18C) 2.7369 no . 2_566 H(5) F(1) 2.8235 no . 2_655 H(5) H(10A) 3.1614 no . 1_455 H(5) H(10A) 3.0259 no . 2_755 H(5) H(10C) 3.3848 no . 1_455 H(5) H(18B) 3.0895 no . 2_656 H(6) F(1) 2.8495 no . 2_655 H(6) C(6) 3.4717 no . 2_755 H(6) C(18) 3.4371 no . 2_656 H(6) H(2) 3.2814 no . 1_645 H(6) H(6) 3.2281 no . 2_755 H(6) H(10A) 3.3013 no . 2_755 H(6) H(18A) 3.4314 no . 2_656 H(6) H(18B) 3.4233 no . 2_656 H(6) H(18C) 2.9149 no . 2_656 H(8) O(2) 2.6771 no . 1_655 H(8) O(3) 3.1487 no . 2_666 H(8) C(11) 3.2130 no . 1_655 H(8) C(19) 3.1586 no . 1_645 H(8) H(2) 3.4694 no . 1_655 H(8) H(18A) 3.2036 no . 2_666 H(8) H(19A) 2.9181 no . 1_645 H(8) H(19B) 2.7516 no . 1_645 H(8) H(19C) 3.3018 no . 1_645 H(9) O(3) 2.5125 no . 2_666 H(9) O(4) 3.1815 no . 2_666 H(9) C(15) 3.5858 no . 2_666 H(9) C(18) 3.1014 no . 2_666 H(9) H(18A) 2.7670 no . 2_666 H(9) H(18B) 3.4951 no . 2_666 H(10A) F(1) 3.0277 no . 1_655 H(10A) F(1) 3.3589 no . 2_755 H(10A) F(2) 2.7934 no . 2_755 H(10A) C(5) 3.4989 no . 2_755 H(10A) H(5) 3.1614 no . 1_655 H(10A) H(5) 3.0259 no . 2_755 H(10A) H(6) 3.3013 no . 2_755 H(10A) H(18B) 3.2648 no . 2_756 H(10B) F(2) 3.0810 no . 2_755 H(10B) O(1) 3.1183 no . 1_645 H(10B) C(3) 3.5514 no . 1_645 H(10B) H(2) 3.5055 no . 1_645 H(10B) H(17) 2.9202 no . 1_645 H(10B) H(18B) 3.1480 no . 2_756 H(10B) H(18C) 3.3168 no . 2_656 H(10B) H(19B) 3.3393 no . 1_645 H(10B) H(19C) 3.4658 no . 1_645 H(10C) O(2) 2.7277 no . 1_655 H(10C) C(18) 3.5445 no . 2_756 H(10C) C(19) 3.3712 no . 1_645 H(10C) H(5) 3.3848 no . 1_655 H(10C) H(17) 3.4959 no . 1_645 H(10C) H(18B) 2.6193 no . 2_756 H(10C) H(19B) 3.0893 no . 1_645 H(10C) H(19C) 2.8808 no . 1_645 H(13) O(2) 3.2674 no . 2_656 H(13) O(4) 3.5087 no . 2_566 H(13) C(11) 3.5500 no . 2_656 H(13) C(12) 3.4769 no . 2_656 H(13) C(13) 2.9640 no . 2_656 H(13) C(19) 3.0760 no . 1_545 H(13) H(13) 2.5641 no . 2_656 H(13) H(19A) 2.2954 no . 1_545 H(13) H(19B) 3.3171 no . 2_566 H(13) H(19C) 3.0921 no . 1_545 H(14) O(2) 2.8444 no . 2_656 H(14) H(19B) 2.8844 no . 2_566 H(14) H(19C) 3.3708 no . 2_666 H(17) C(10) 3.5708 no . 1_465 H(17) H(10B) 2.9202 no . 1_465 H(17) H(10C) 3.4959 no . 1_465 H(17) H(18C) 3.0990 no . 2_566 H(18A) F(1) 2.8986 no . 1_556 H(18A) F(2) 3.3889 no . 1_556 H(18A) F(3) 2.5771 no . 1_556 H(18A) C(1) 3.1877 no . 1_556 H(18A) C(2) 3.3681 no . 2_566 H(18A) C(8) 3.3875 no . 2_666 H(18A) C(9) 3.1418 no . 2_666 H(18A) H(2) 2.4371 no . 2_566 H(18A) H(6) 3.4314 no . 2_656 H(18A) H(8) 3.2036 no . 2_666 H(18A) H(9) 2.7670 no . 2_666 H(18B) F(1) 3.3774 no . 1_556 H(18B) O(2) 3.5600 no . 2_656 H(18B) C(5) 3.1855 no . 2_656 H(18B) C(6) 3.3805 no . 2_656 H(18B) C(10) 3.1763 no . 2_756 H(18B) H(5) 3.0895 no . 2_656 H(18B) H(6) 3.4233 no . 2_656 H(18B) H(9) 3.4951 no . 2_666 H(18B) H(10A) 3.2648 no . 2_756 H(18B) H(10B) 3.1480 no . 2_756 H(18B) H(10C) 2.6193 no . 2_756 H(18C) O(1) 3.0422 no . 2_566 H(18C) C(2) 3.5560 no . 2_566 H(18C) C(5) 3.4536 no . 2_656 H(18C) C(6) 2.9919 no . 2_656 H(18C) C(7) 3.4264 no . 2_656 H(18C) C(11) 3.5807 no . 2_566 H(18C) C(17) 3.4683 no . 2_566 H(18C) H(2) 2.7369 no . 2_566 H(18C) H(6) 2.9149 no . 2_656 H(18C) H(10B) 3.3168 no . 2_656 H(18C) H(17) 3.0990 no . 2_566 H(18C) H(19B) 3.5907 no . 2_566 H(19A) O(2) 3.0079 no . 1_565 H(19A) O(4) 3.0856 no . 2_576 H(19A) C(8) 3.5222 no . 1_465 H(19A) C(13) 3.0889 no . 1_565 H(19A) C(19) 3.0751 no . 2_576 H(19A) H(8) 2.9181 no . 1_465 H(19A) H(13) 2.2954 no . 1_565 H(19A) H(19A) 2.5385 no . 2_576 H(19A) H(19B) 3.1918 no . 2_576 H(19B) C(7) 3.2340 no . 1_465 H(19B) C(8) 2.9523 no . 1_465 H(19B) C(10) 3.4033 no . 1_465 H(19B) C(13) 3.4477 no . 2_566 H(19B) C(14) 3.2050 no . 2_566 H(19B) H(8) 2.7516 no . 1_465 H(19B) H(10B) 3.3393 no . 1_465 H(19B) H(10C) 3.0893 no . 1_465 H(19B) H(13) 3.3171 no . 2_566 H(19B) H(14) 2.8844 no . 2_566 H(19B) H(18C) 3.5907 no . 2_566 H(19B) H(19A) 3.1918 no . 2_576 H(19C) O(2) 2.9827 no . 1_565 H(19C) C(10) 3.5321 no . 1_465 H(19C) C(12) 3.5301 no . 2_666 H(19C) C(13) 3.2543 no . 2_666 H(19C) C(14) 3.0268 no . 2_666 H(19C) C(15) 3.1073 no . 2_666 H(19C) C(16) 3.4059 no . 2_666 H(19C) C(17) 3.5921 no . 2_666 H(19C) H(8) 3.3018 no . 1_465 H(19C) H(10B) 3.4658 no . 1_465 H(19C) H(10C) 2.8808 no . 1_465 H(19C) H(13) 3.0921 no . 1_565 H(19C) H(14) 3.3708 no . 2_666 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================